PubChemLite - Chembl369715 (C27H22FNO5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=C(C=CC(=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCCC4=CC=C(C=C4)F

InChI

InChI=1S/C27H22FNO5S2/c28-21-9-6-18(7-10-21)12-13-33-22-11-8-20(14-23(22)34-17-19-4-2-1-3-5-19)15-24-26(32)29(16-25(30)31)27(35)36-24/h1-11,14-15H,12-13,16-17H2,(H,30,31)/b24-15-

InChIKey

FXPLNNDKZYARSZ-IWIPYMOSSA-N

Compound name

2-[(5Z)-5-[[4-[2-(4-fluorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	524.09963	222.4
[M+Na]+	546.08157	228.7
[M-H]-	522.08507	230.4
[M+NH4]+	541.12617	228.3
[M+K]+	562.05551	220.0
[M+H-H2O]+	506.08961	212.6
[M+HCOO]-	568.09055	229.8
[M+CH3COO]-	582.10620	237.8
[M+Na-2H]-	544.06702	215.6
[M]+	523.09180	225.7
[M]-	523.09290	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.09963

222.4

[M+Na]+

546.08157

228.7

[M-H]-

522.08507

230.4

[M+NH4]+

541.12617

228.3

[M+K]+

562.05551

220.0

[M+H-H2O]+

506.08961

212.6

[M+HCOO]-

568.09055

229.8

[M+CH3COO]-

582.10620

237.8

[M+Na-2H]-

544.06702

215.6

[M]+

523.09180

225.7

[M]-

523.09290

225.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl369715

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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